7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C27H32FN7O — CID 142464399

IUPAC7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCCN(C)CC6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H32FN7O/c1-32-8-3-9-33(13-12-32)19-5-10-34(11-6-19)20-16-30-27-23(17-31-35(27)18-20)21-4-7-29-25-15-24(28)26(36-2)14-22(21)25/h4,7,14-19H,3,5-6,8-13H2,1-2H3
InChIKeyPZJVWDGJYKFUQO-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.70
Rot. Bonds4

About 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 142464399) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID142464399
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCCN(C)CC6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H32FN7O/c1-32-8-3-9-33(13-12-32)19-5-10-34(11-6-19)20-16-30-27-23(17-31-35(27)18-20)21-4-7-29-25-15-24(28)26(36-2)14-22(21)25/h4,7,14-19H,3,5-6,8-13H2,1-2H3
InChIKeyPZJVWDGJYKFUQO-UHFFFAOYSA-N
XLogP3.70
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 142464399) is 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is COc1cc2c(-c3cnn4cc(N5CCC(N6CCCN(C)CC6)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is PZJVWDGJYKFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-32-8-3-9-33(13-12-32)19-5-10-34(11-6-19)20-16-30-27-23(17-31-35(27)18-20)21-4-7-29-25-15-24(28)26(36-2)14-22(21)25/h4,7,14-19H,3,5-6,8-13H2,1-2H3.
What are the key properties of 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 489.60 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 142464399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).